N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid

C26H51NO2 — CID 6436977

IUPACN,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9+;
InChIKeyXGBJXPXIFLEYFH-RRABGKBLSA-N
MW409.70 g/mol
LogP7.99
Rot. Bonds16

About N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid

N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid (PubChem CID 6436977) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid.

Molecular Properties

Compound NameN,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid
PubChem CID6436977
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC NameN,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9+;
InChIKeyXGBJXPXIFLEYFH-RRABGKBLSA-N
XLogP7.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
9-Octadecenoic acid (9Z)-, compd. with N,N-diethylethanamine (1:1)
CID 6441319
13-(N-Methyl-n-heptnamido)tridec-8(Z)-enoic acid
CID 44235172
Dimethyl lauramine oleate
CID 44148102
Oleic acid, compound with dicyclohexylamine (1:1)
CID 20837949
(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
CID 46852953
14-(n-Hexyl(methyl)amino)-14-oxotetradec-8(Z)-enoic acid
CID 44235176
Einecs 289-507-8
CID 129011852
9-Octadecenoic acid (9Z)-, compd. with N,N-dimethyl-1-octadecanamine (1:1)
CID 6437749
9-Octadecenoic acid (9Z)-, compd. with N,N-dimethyl-1-hexadecanamine (1:1)
CID 6437984
N,N-dimethylcyclohexanamine;octadec-9-enoic acid
CID 103236
9-Octadecenoic acid (9Z)-, compd. with N,N-dimethyl-1-tetradecanamine (1:1)
CID 6437985

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid?
The IUPAC name of N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid (CID 6436977) is N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid.
What is the SMILES notation for N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid?
The canonical SMILES for N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)O.CN(C)C1CCCCC1.
What is the InChIKey of N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid?
The InChIKey is XGBJXPXIFLEYFH-RRABGKBLSA-N. The full InChI is InChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9+;.
What are the key properties of N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid?
N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid has a molecular weight of 409.70 g/mol, XLogP of 7.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclohexanamine;(E)-octadec-9-enoic acid is sourced from PubChem (CID 6436977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).